LEPMI Rubrique Equipe GUIDE Modèles 2022

Development of models and tools

Two researchers of the team (S. Neyertz, D. Brown) are internationally recognized for their in-house development of molecular modelling tools. The codes developed allow the study of microstructure and transport phenomena at the atomic level in complex macromolecular materials.

Recent work focuses on gas permeation in polyimide membranes, the structure of organic/inorganic materials of the POSS (polyhedral oligomeric silsesquioxane) type, and the development of methodologies for the separation of gas mixtures.

The team also develops analytical and numerical models in order to answer concrete problems, as well as original characterization tools, mainly based on coupled measurements, if possible spatially resolved.

Here is a selection of publications related to this theme:

Molecular Dynamics LBIC